GENERAL INFO

Title: 000037468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.177117698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 5.8251 -0.7385 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1034 -134.8767 -138.7435 12.9443 -2.4496 2.0885

JOB |

Energies

Energy Value Units
SCF Done: -961.177090057 Eh
Zero-point correction 0.419160 Eh
Thermal correction to Energy 0.440424 Eh
Thermal correction to Enthalpy 0.441368 Eh
Thermal correction to Gibbs Free Energy 0.367659 Eh
Sum of electronic and zero-point Energies -960.757931 Eh
Sum of electronic and thermal Energies -960.736666 Eh
Sum of electronic and thermal Enthalpies -960.735722 Eh
Sum of electronic and thermal Free Energies -960.809431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9639 5.8740 -0.1995 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3679 -135.8394 -138.3278 14.3871 -1.2106 2.3607

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